Information card for entry 4021902

Structure parameters

• Formula: C20 H22 N4 O3
• Calculated formula: C20 H22 N4 O3
• SMILES: O=N(=O)c1ccc(n2nc3ccc(OC)cc3c2/N=C(\C)C(C)(C)C)cc1
• Title of publication: Synthesis of 2H-Indazoles via Lewis Acid Promoted Cyclization of 2-(Phenylazo)benzonitriles
• Authors of publication: Laura D. Shirtcliff; Jazmin Rivers; Michael M. Haley
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6619 - 6622
• a: 9.8124 ± 0.0013 Å
• b: 10.8017 ± 0.0014 Å
• c: 11.0897 ± 0.0013 Å
• α: 113.836 ± 0.003°
• β: 115.303 ± 0.003°
• γ: 91.97 ± 0.003°
• Cell volume: 941 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No